REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2kc5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEEIAGFQT SPKAQVQAAF EEIARRSMHD LSFLHPSMPV YVSDFTLFEG DATA SEQUENCE QWTGCVITPW MLSAVIFPGP DQLWPLRKVS EKIGLQLPYG TMTFTVGELD DATA SEQUENCE GVSQYLSCSL MSPLSHSMSI EEGQRLTDDC ARMILSLPVT NPDVPHAGRR DATA SEQUENCE ALLFGRRSGE NA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.488 4.480 0.013 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 T N -0.208 114.359 114.554 0.021 0.000 3.043 2 T HA -0.011 4.352 4.350 0.022 0.000 0.263 2 T C -0.244 174.474 174.700 0.029 0.000 1.094 2 T CA 0.530 62.643 62.100 0.022 0.000 1.127 2 T CB 0.459 69.337 68.868 0.017 0.000 0.905 2 T HN 0.042 8.293 8.240 0.018 0.000 0.490 3 E N 2.452 122.671 120.200 0.033 0.000 2.259 3 E HA 0.097 4.470 4.350 0.037 0.000 0.281 3 E C -0.956 175.678 176.600 0.057 0.000 1.027 3 E CA -0.630 55.795 56.400 0.041 0.000 0.838 3 E CB 0.366 30.089 29.700 0.039 0.000 1.066 3 E HN -0.076 8.268 8.360 0.029 0.034 0.401 4 E N 0.968 121.207 120.200 0.066 0.000 2.433 4 E HA 0.541 5.040 4.350 0.117 -0.079 0.278 4 E C -1.491 175.169 176.600 0.100 0.000 0.976 4 E CA -1.381 55.075 56.400 0.094 0.000 0.793 4 E CB 4.619 34.369 29.700 0.083 0.000 1.311 4 E HN 0.129 8.522 8.360 0.056 0.000 0.460 5 I N 2.155 122.811 120.570 0.144 0.000 2.406 5 I HA 0.219 4.434 4.170 0.075 0.000 0.290 5 I C -1.569 174.585 176.117 0.063 0.000 0.999 5 I CA -2.435 58.940 61.300 0.125 0.000 1.124 5 I CB 2.099 40.234 38.000 0.225 0.000 1.289 5 I HN 0.852 9.071 8.210 0.196 0.108 0.441 6 A N 6.575 129.364 122.820 -0.051 0.000 2.371 6 A HA 0.226 4.625 4.320 -0.069 -0.120 0.257 6 A C 0.597 178.052 177.584 -0.215 0.000 1.089 6 A CA -0.696 51.267 52.037 -0.124 0.000 0.794 6 A CB 0.682 19.589 19.000 -0.156 0.000 1.029 6 A HN 0.161 8.265 8.150 -0.076 0.000 0.488 7 G N 0.644 109.332 108.800 -0.187 0.000 2.491 7 G HA2 -0.060 3.809 3.960 -0.123 0.000 0.238 7 G HA3 -0.060 3.911 3.960 -0.167 -0.111 0.238 7 G C -1.534 173.311 174.900 -0.092 0.000 1.277 7 G CA -0.008 45.005 45.100 -0.145 0.000 0.851 7 G HN -0.039 8.159 8.290 -0.154 0.000 0.573 8 F N 1.724 121.711 119.950 0.061 0.000 2.396 8 F HA 0.126 4.672 4.527 0.032 0.000 0.343 8 F C 1.146 177.084 175.800 0.230 0.000 1.104 8 F CA 0.295 58.365 58.000 0.117 0.000 1.161 8 F CB 1.215 40.305 39.000 0.150 0.000 1.146 8 F HN 0.285 8.785 8.300 0.526 0.116 0.522 9 Q N 2.334 122.258 119.800 0.206 0.000 2.123 9 Q HA -0.097 4.395 4.340 0.254 0.000 0.199 9 Q C -0.760 175.182 176.000 -0.096 0.000 0.966 9 Q CA 2.284 58.169 55.803 0.138 0.000 0.845 9 Q CB 0.279 29.022 28.738 0.009 0.000 0.907 9 Q HN 0.606 8.928 8.270 0.087 0.000 0.439 10 T N -8.274 106.056 114.554 -0.373 0.000 2.769 10 T HA 0.126 3.187 4.350 -2.149 0.000 0.306 10 T C -1.341 172.995 174.700 -0.608 0.000 1.400 10 T CA -2.061 59.456 62.100 -0.972 0.000 1.007 10 T CB 2.357 70.789 68.868 -0.726 0.000 1.392 10 T HN -0.799 7.358 8.240 -0.138 0.000 0.500 11 S N 1.508 116.793 115.700 -0.692 0.000 2.558 11 S HA 0.005 3.754 4.470 -1.202 0.000 0.291 11 S C 0.308 174.457 174.600 -0.752 0.000 1.306 11 S CA 0.270 57.965 58.200 -0.841 0.000 1.056 11 S CB -0.210 62.666 63.200 -0.539 0.000 0.836 11 S HN 0.277 8.115 8.310 -0.787 0.000 0.504 12 P HA 0.136 4.358 4.420 -0.331 0.000 0.237 12 P C -0.585 176.451 177.300 -0.439 0.000 1.723 12 P CA -0.709 62.070 63.100 -0.534 0.000 0.882 12 P CB -1.580 29.858 31.700 -0.438 0.000 1.810 13 K N 2.137 122.309 120.400 -0.380 0.000 2.044 13 K HA -0.487 3.709 4.320 -0.208 0.000 0.210 13 K C 1.302 177.811 176.600 -0.153 0.000 1.049 13 K CA 4.246 60.390 56.287 -0.238 0.000 0.927 13 K CB -0.332 32.041 32.500 -0.212 0.000 0.713 13 K HN 0.119 8.036 8.250 -0.406 0.089 0.443 14 A N -2.309 120.429 122.820 -0.138 0.000 1.902 14 A HA -0.209 4.073 4.320 -0.063 0.000 0.217 14 A C 2.453 179.996 177.584 -0.068 0.000 1.181 14 A CA 2.947 54.934 52.037 -0.084 0.000 0.623 14 A CB -0.950 18.005 19.000 -0.075 0.000 0.818 14 A HN 0.456 8.510 8.150 -0.160 0.000 0.443 15 Q N -1.323 118.416 119.800 -0.102 0.000 2.083 15 Q HA -0.326 3.973 4.340 -0.069 0.000 0.198 15 Q C 2.572 178.520 176.000 -0.085 0.000 0.969 15 Q CA 3.571 59.318 55.803 -0.094 0.000 0.838 15 Q CB -0.210 28.457 28.738 -0.118 0.000 0.900 15 Q HN -0.531 7.656 8.270 -0.138 0.000 0.436 16 V N 1.197 121.062 119.914 -0.081 0.000 2.287 16 V HA -0.608 3.509 4.120 -0.006 0.000 0.248 16 V C 1.489 177.691 176.094 0.180 0.000 1.053 16 V CA 4.811 67.144 62.300 0.056 0.000 1.027 16 V CB -0.377 31.524 31.823 0.130 0.000 0.646 16 V HN 0.235 8.343 8.190 -0.137 0.000 0.447 17 Q N -0.107 119.751 119.800 0.096 0.000 2.020 17 Q HA -0.485 3.966 4.340 0.185 0.000 0.202 17 Q C 2.368 178.443 176.000 0.125 0.000 0.982 17 Q CA 3.578 59.451 55.803 0.117 0.000 0.838 17 Q CB -0.058 28.700 28.738 0.033 0.000 0.899 17 Q HN 0.015 8.232 8.270 0.018 0.064 0.423 18 A N -1.508 121.345 122.820 0.056 0.000 1.930 18 A HA -0.277 4.081 4.320 0.063 0.000 0.217 18 A C 1.939 179.541 177.584 0.030 0.000 1.175 18 A CA 2.792 54.854 52.037 0.042 0.000 0.627 18 A CB -0.863 18.141 19.000 0.007 0.000 0.815 18 A HN 0.332 8.389 8.150 0.022 0.106 0.443 19 A N -0.899 121.906 122.820 -0.026 0.000 1.877 19 A HA -0.344 3.924 4.320 -0.088 0.000 0.216 19 A C 1.633 179.156 177.584 -0.101 0.000 1.186 19 A CA 3.046 55.011 52.037 -0.121 0.000 0.620 19 A CB -0.320 18.528 19.000 -0.253 0.000 0.822 19 A HN 0.054 8.184 8.150 -0.034 0.000 0.443 20 F N -2.202 117.829 119.950 0.135 0.000 2.407 20 F HA -0.230 4.471 4.527 0.290 0.000 0.299 20 F C 2.174 178.109 175.800 0.226 0.000 1.097 20 F CA 3.284 61.418 58.000 0.223 0.000 1.422 20 F CB -0.307 38.816 39.000 0.205 0.000 1.067 20 F HN 0.079 8.448 8.300 0.114 0.000 0.539 21 E N 0.187 120.563 120.200 0.294 0.000 2.110 21 E HA -0.395 4.109 4.350 0.257 0.000 0.193 21 E C 1.660 178.369 176.600 0.182 0.000 0.988 21 E CA 3.287 59.821 56.400 0.223 0.000 0.804 21 E CB -0.271 29.521 29.700 0.153 0.000 0.745 21 E HN 0.140 8.563 8.360 0.240 0.082 0.458 22 E N -0.918 119.358 120.200 0.127 0.000 2.060 22 E HA -0.134 4.265 4.350 0.081 0.000 0.189 22 E C 2.319 178.961 176.600 0.070 0.000 0.974 22 E CA 2.018 58.463 56.400 0.074 0.000 0.808 22 E CB -0.035 29.677 29.700 0.020 0.000 0.768 22 E HN -0.748 7.568 8.360 0.107 0.108 0.453 23 I N -1.578 119.048 120.570 0.093 0.000 2.361 23 I HA -0.438 3.718 4.170 -0.023 0.000 0.251 23 I C 0.511 176.629 176.117 0.002 0.000 1.133 23 I CA 3.455 64.793 61.300 0.065 0.000 1.413 23 I CB -0.168 37.925 38.000 0.154 0.000 1.073 23 I HN 0.125 8.387 8.210 0.086 0.000 0.424 24 A N -3.947 118.999 122.820 0.211 0.000 2.067 24 A HA -0.240 3.930 4.320 -0.250 0.000 0.219 24 A C 1.142 178.758 177.584 0.053 0.000 1.158 24 A CA 2.055 54.177 52.037 0.142 0.000 0.661 24 A CB 0.062 19.338 19.000 0.462 0.000 0.801 24 A HN -0.141 8.110 8.150 0.361 0.115 0.452 25 R N -1.993 118.558 120.500 0.085 0.000 2.080 25 R HA -0.048 4.522 4.340 0.108 -0.165 0.222 25 R C 0.126 176.474 176.300 0.079 0.000 1.107 25 R CA 1.202 57.364 56.100 0.102 0.000 0.980 25 R CB 0.874 31.260 30.300 0.143 0.000 0.879 25 R HN -0.396 7.755 8.270 0.099 0.178 0.439 26 R N 0.494 121.005 120.500 0.019 0.000 2.473 26 R HA -0.176 4.188 4.340 0.040 0.000 0.315 26 R C -1.213 175.069 176.300 -0.030 0.000 0.972 26 R CA 0.926 57.022 56.100 -0.006 0.000 1.047 26 R CB -1.177 29.084 30.300 -0.065 0.000 0.932 26 R HN -0.205 8.068 8.270 0.004 0.000 0.411 27 S N 2.640 118.371 115.700 0.052 0.000 2.706 27 S HA 0.235 4.687 4.470 -0.029 0.000 0.270 27 S C -1.738 172.919 174.600 0.096 0.000 1.163 27 S CA -0.719 57.498 58.200 0.028 0.000 1.042 27 S CB 2.046 65.253 63.200 0.012 0.000 1.079 27 S HN -0.035 8.364 8.310 0.148 0.000 0.474 28 M N 3.858 123.502 119.600 0.073 0.000 2.159 28 M HA 0.036 4.601 4.480 0.141 0.000 0.293 28 M C 0.179 176.574 176.300 0.158 0.000 1.186 28 M CA 0.884 56.250 55.300 0.111 0.000 1.073 28 M CB 1.053 33.695 32.600 0.070 0.000 1.419 28 M HN -0.020 8.289 8.290 0.033 0.000 0.490 29 H N -0.720 118.370 119.070 0.034 0.000 1.452 29 H HA -0.307 4.261 4.556 0.021 0.000 0.090 29 H C 0.075 175.408 175.328 0.008 0.000 1.904 29 H CA 1.671 57.730 56.048 0.018 0.000 1.901 29 H CB -0.155 29.611 29.762 0.008 0.000 2.257 29 H HN 0.146 8.537 8.280 0.184 0.000 0.961 30 D N 0.099 120.091 120.400 -0.679 0.000 2.384 30 D HA -0.180 4.273 4.640 -0.312 0.000 0.222 30 D C 0.888 177.053 176.300 -0.225 0.000 0.976 30 D CA 1.851 55.581 54.000 -0.451 0.000 0.915 30 D CB -0.284 40.166 40.800 -0.582 0.000 0.896 30 D HN 0.190 7.371 8.370 -1.982 0.000 0.523 31 L N -2.362 118.780 121.223 -0.135 0.000 2.131 31 L HA -0.152 4.142 4.340 -0.076 0.000 0.210 31 L C 0.450 177.260 176.870 -0.101 0.000 1.092 31 L CA 1.020 55.815 54.840 -0.074 0.000 0.759 31 L CB -0.748 41.303 42.059 -0.013 0.000 0.903 31 L HN -0.221 7.863 8.230 -0.107 0.081 0.435 32 S N -4.201 111.435 115.700 -0.107 0.000 3.547 32 S HA -0.321 4.070 4.470 -0.132 0.000 0.832 32 S C 0.343 174.869 174.600 -0.123 0.000 1.254 32 S CA 0.609 58.698 58.200 -0.185 0.000 0.991 32 S CB 0.079 63.083 63.200 -0.326 0.000 0.544 32 S HN -0.387 7.738 8.310 -0.078 0.138 0.369 33 F N -3.220 116.705 119.950 -0.042 0.000 2.705 33 F HA 0.249 4.865 4.527 -0.045 -0.116 0.355 33 F C -0.565 175.209 175.800 -0.043 0.000 1.172 33 F CA -1.291 56.686 58.000 -0.037 0.000 1.332 33 F CB -1.284 37.703 39.000 -0.021 0.000 1.621 33 F HN 0.122 7.968 8.300 -0.758 0.000 0.605 34 L N 0.538 121.698 121.223 -0.104 0.000 2.483 34 L HA -0.095 4.084 4.340 -0.269 0.000 0.276 34 L C 0.651 177.463 176.870 -0.096 0.000 1.213 34 L CA -0.249 54.466 54.840 -0.208 0.000 0.843 34 L CB 0.287 42.184 42.059 -0.269 0.000 1.107 34 L HN -0.307 7.778 8.230 -0.103 0.083 0.487 35 H N 1.618 120.720 119.070 0.053 0.000 2.757 35 H HA 0.062 4.675 4.556 0.095 0.000 0.370 35 H C -1.363 174.011 175.328 0.076 0.000 1.172 35 H CA -1.456 54.636 56.048 0.074 0.000 1.426 35 H CB -0.780 29.020 29.762 0.064 0.000 1.438 35 H HN 0.048 7.855 8.280 -0.789 0.000 0.612 36 P HA -0.048 4.468 4.420 0.160 0.000 0.221 36 P C -0.544 176.866 177.300 0.184 0.000 1.150 36 P CA 1.190 64.406 63.100 0.192 0.000 0.800 36 P CB 0.491 32.314 31.700 0.205 0.000 0.787 37 S N -6.674 109.166 115.700 0.234 0.000 3.270 37 S HA -0.369 4.221 4.470 0.201 0.000 0.293 37 S C -1.234 173.441 174.600 0.125 0.000 1.278 37 S CA 0.908 59.223 58.200 0.192 0.000 1.038 37 S CB -0.070 63.235 63.200 0.175 0.000 1.218 37 S HN 0.231 8.694 8.310 0.299 0.026 0.659 38 M N 0.728 120.402 119.600 0.124 0.000 2.265 38 M HA 0.244 4.772 4.480 0.080 0.000 0.251 38 M C -2.993 173.375 176.300 0.114 0.000 1.005 38 M CA -2.705 52.655 55.300 0.100 0.000 0.998 38 M CB 1.338 33.994 32.600 0.094 0.000 2.070 38 M HN -0.646 7.654 8.290 0.147 0.078 0.476 39 P HA 0.009 4.503 4.420 0.123 0.000 0.262 39 P C -0.893 176.492 177.300 0.142 0.000 1.199 39 P CA -0.140 63.029 63.100 0.116 0.000 0.763 39 P CB -0.035 31.721 31.700 0.095 0.000 0.790 40 V N -0.416 119.597 119.914 0.166 0.000 2.843 40 V HA -0.028 4.279 4.120 0.146 -0.100 0.305 40 V C -1.140 175.083 176.094 0.214 0.000 1.065 40 V CA -0.022 62.382 62.300 0.174 0.000 1.116 40 V CB 0.661 32.605 31.823 0.202 0.000 0.968 40 V HN -0.246 8.046 8.190 0.170 0.000 0.487 41 Y N 5.758 126.082 120.300 0.041 0.000 2.588 41 Y HA 0.262 4.842 4.550 0.050 0.000 0.343 41 Y C -2.799 173.123 175.900 0.036 0.000 1.065 41 Y CA -1.064 57.059 58.100 0.038 0.000 1.038 41 Y CB 4.589 43.064 38.460 0.024 0.000 1.297 41 Y HN 0.392 8.777 8.280 0.176 0.000 0.467 42 V N 4.736 124.114 119.914 -0.894 0.000 2.623 42 V HA 0.572 4.716 4.120 -0.264 -0.182 0.304 42 V C -1.295 174.353 176.094 -0.742 0.000 1.054 42 V CA -1.497 60.485 62.300 -0.530 0.000 0.882 42 V CB 3.115 34.801 31.823 -0.228 0.000 1.002 42 V HN 0.171 7.358 8.190 -1.672 0.000 0.424 43 S N 6.267 121.824 115.700 -0.239 0.000 2.610 43 S HA 0.232 4.688 4.470 -0.025 0.000 0.273 43 S C -1.261 173.429 174.600 0.151 0.000 1.274 43 S CA -0.978 57.257 58.200 0.058 0.000 1.023 43 S CB 1.437 64.811 63.200 0.290 0.000 0.962 43 S HN 0.703 8.980 8.310 -0.054 0.000 0.523 44 D N 1.741 122.252 120.400 0.185 0.000 2.787 44 D HA 0.618 5.369 4.640 -0.068 -0.152 0.246 44 D C -1.328 175.100 176.300 0.213 0.000 1.150 44 D CA -0.937 53.104 54.000 0.068 0.000 0.864 44 D CB 2.883 43.657 40.800 -0.044 0.000 1.481 44 D HN -0.057 8.443 8.370 0.216 0.000 0.509 45 F N 0.476 120.486 119.950 0.099 0.000 2.708 45 F HA 0.458 5.046 4.527 0.101 0.000 0.309 45 F C -1.953 173.949 175.800 0.170 0.000 1.120 45 F CA -0.196 57.867 58.000 0.104 0.000 0.978 45 F CB 2.557 41.581 39.000 0.039 0.000 1.283 45 F HN 0.796 8.728 8.300 -0.448 0.099 0.439 46 T N 0.016 114.763 114.554 0.322 0.000 0.541 46 T HA -0.463 4.055 4.350 0.280 0.000 0.774 46 T C -1.083 173.755 174.700 0.231 0.000 0.992 46 T CA 0.836 63.106 62.100 0.284 0.000 4.077 46 T CB 0.545 69.597 68.868 0.307 0.000 2.303 46 T HN 0.367 8.809 8.240 0.337 0.000 0.398 47 L N 1.420 122.715 121.223 0.119 0.000 2.935 47 L HA 0.379 4.746 4.340 -0.220 -0.159 0.243 47 L C -1.468 175.407 176.870 0.009 0.000 1.313 47 L CA -1.112 53.650 54.840 -0.130 0.000 0.969 47 L CB 0.194 42.011 42.059 -0.404 0.000 1.320 47 L HN 0.169 8.498 8.230 0.165 0.000 0.511 48 F N 4.113 123.999 119.950 -0.105 0.000 2.484 48 F HA -0.015 4.484 4.527 -0.047 0.000 0.360 48 F C 0.381 176.112 175.800 -0.115 0.000 1.101 48 F CA 1.350 59.304 58.000 -0.076 0.000 1.251 48 F CB 0.969 39.949 39.000 -0.034 0.000 1.132 48 F HN -0.586 7.835 8.300 0.202 0.000 0.570 49 E N 2.382 122.424 120.200 -0.264 0.000 2.883 49 E HA -0.451 3.761 4.350 -0.230 0.000 0.271 49 E C 0.184 176.731 176.600 -0.088 0.000 1.049 49 E CA 1.195 57.484 56.400 -0.185 0.000 0.817 49 E CB -2.124 27.487 29.700 -0.148 0.000 1.407 49 E HN 0.737 8.758 8.360 -0.566 0.000 0.434 50 G N -4.803 103.924 108.800 -0.121 0.000 2.147 50 G HA2 -0.435 3.409 3.960 -0.194 0.000 0.244 50 G HA3 -0.435 3.484 3.960 -0.068 0.000 0.244 50 G C -1.525 173.234 174.900 -0.234 0.000 1.005 50 G CA 0.437 45.450 45.100 -0.145 0.000 0.713 50 G HN -0.157 8.003 8.290 -0.145 0.043 0.515 51 Q N -1.789 117.874 119.800 -0.228 0.000 2.359 51 Q HA 0.265 4.517 4.340 -0.357 -0.126 0.274 51 Q C -1.487 174.381 176.000 -0.219 0.000 1.074 51 Q CA -1.722 53.935 55.803 -0.243 0.000 0.810 51 Q CB 4.003 32.690 28.738 -0.085 0.000 1.342 51 Q HN -0.310 7.709 8.270 -0.154 0.158 0.427 52 W N 2.455 123.753 121.300 -0.003 0.000 2.210 52 W HA -0.022 4.828 4.660 -0.026 -0.206 0.330 52 W C 0.898 177.345 176.519 -0.121 0.000 1.334 52 W CA 0.007 57.348 57.345 -0.006 0.000 1.227 52 W CB 0.630 30.143 29.460 0.089 0.000 1.178 52 W HN 0.765 8.922 8.180 -0.040 0.000 0.560 53 T N 2.262 116.773 114.554 -0.070 0.000 2.944 53 T HA 0.657 4.894 4.350 -0.362 -0.104 0.284 53 T C -0.331 173.855 174.700 -0.856 0.000 1.010 53 T CA -1.477 60.310 62.100 -0.522 0.000 1.025 53 T CB 1.873 70.327 68.868 -0.690 0.000 1.079 53 T HN 0.278 8.512 8.240 -0.009 0.000 0.516 54 G N -0.969 107.365 108.800 -0.777 0.000 2.576 54 G HA2 0.363 4.055 3.960 -0.551 0.000 0.290 54 G HA3 0.363 4.316 3.960 -0.044 -0.019 0.290 54 G C -2.946 172.008 174.900 0.090 0.000 1.442 54 G CA 0.503 45.389 45.100 -0.357 0.000 0.792 54 G HN 0.252 8.248 8.290 -0.489 0.000 0.491 55 C N -0.493 118.966 119.300 0.266 0.000 2.797 55 C HA 0.848 5.507 4.460 0.091 -0.144 0.306 55 C C -1.803 173.217 174.990 0.050 0.000 1.207 55 C CA -0.893 58.215 59.018 0.151 0.000 1.507 55 C CB 4.578 32.415 27.740 0.163 0.000 2.028 55 C HN 0.037 8.442 8.230 0.291 0.000 0.475 56 V N 2.114 122.000 119.914 -0.046 0.000 2.581 56 V HA 0.861 5.087 4.120 -0.080 -0.154 0.303 56 V C -2.515 173.476 176.094 -0.171 0.000 1.041 56 V CA -2.966 59.259 62.300 -0.125 0.000 0.907 56 V CB 3.068 34.756 31.823 -0.224 0.000 0.994 56 V HN 0.944 9.085 8.190 -0.081 0.000 0.442 57 I N 7.188 127.695 120.570 -0.105 0.000 2.569 57 I HA 0.861 5.047 4.170 -0.210 -0.142 0.296 57 I C -2.158 173.887 176.117 -0.120 0.000 1.028 57 I CA -2.956 58.276 61.300 -0.114 0.000 1.082 57 I CB 3.617 41.619 38.000 0.004 0.000 1.264 57 I HN 0.977 9.162 8.210 -0.043 0.000 0.429 58 T N 6.685 121.117 114.554 -0.204 0.000 2.838 58 T HA 0.625 4.993 4.350 0.031 0.000 0.292 58 T C -1.890 172.793 174.700 -0.029 0.000 1.113 58 T CA -3.266 58.776 62.100 -0.097 0.000 1.008 58 T CB 1.214 69.934 68.868 -0.247 0.000 1.259 58 T HN 0.819 8.888 8.240 -0.285 0.000 0.520 59 P HA 0.031 4.494 4.420 0.072 0.000 0.220 59 P C -0.746 176.651 177.300 0.162 0.000 1.148 59 P CA 1.969 65.147 63.100 0.130 0.000 0.803 59 P CB 0.441 32.245 31.700 0.173 0.000 0.782 60 W N -5.495 115.818 121.300 0.022 0.000 2.704 60 W HA 0.133 4.802 4.660 0.014 0.000 0.266 60 W C -1.365 175.150 176.519 -0.007 0.000 1.266 60 W CA -0.965 56.390 57.345 0.017 0.000 1.377 60 W CB 0.828 30.314 29.460 0.043 0.000 1.082 60 W HN -0.688 7.663 8.180 0.331 0.027 0.608 61 M N -5.357 113.917 119.600 -0.544 0.000 2.880 61 M HA 0.531 4.942 4.480 -0.314 -0.119 0.269 61 M C -2.906 173.101 176.300 -0.489 0.000 1.248 61 M CA -0.649 54.300 55.300 -0.585 0.000 0.821 61 M CB 3.292 35.287 32.600 -1.007 0.000 1.650 61 M HN -0.318 7.566 8.290 -0.677 0.000 0.479 62 L N -0.151 120.851 121.223 -0.368 0.000 2.438 62 L HA 0.797 5.134 4.340 -0.317 -0.187 0.270 62 L C -2.086 174.617 176.870 -0.279 0.000 0.972 62 L CA -0.720 53.949 54.840 -0.286 0.000 0.831 62 L CB 3.588 45.543 42.059 -0.173 0.000 1.273 62 L HN 0.311 8.343 8.230 -0.328 0.000 0.405 63 S N 4.575 120.108 115.700 -0.278 0.000 2.548 63 S HA 0.621 5.065 4.470 -0.217 -0.105 0.276 63 S C -1.781 172.736 174.600 -0.139 0.000 1.129 63 S CA -0.857 57.202 58.200 -0.235 0.000 0.931 63 S CB 3.802 66.827 63.200 -0.293 0.000 1.068 63 S HN 0.715 8.854 8.310 -0.285 0.000 0.480 64 A N 4.923 127.678 122.820 -0.108 0.000 2.407 64 A HA 0.096 4.567 4.320 0.062 -0.114 0.248 64 A C -1.569 176.042 177.584 0.044 0.000 1.082 64 A CA -0.395 51.652 52.037 0.018 0.000 0.785 64 A CB 0.839 19.889 19.000 0.084 0.000 1.020 64 A HN 0.653 8.698 8.150 -0.175 0.000 0.489 65 V N -4.180 115.764 119.914 0.050 0.000 2.841 65 V HA 0.931 5.157 4.120 -0.048 -0.136 0.310 65 V C -2.183 173.674 176.094 -0.395 0.000 1.090 65 V CA -2.493 59.754 62.300 -0.088 0.000 0.930 65 V CB 3.028 34.891 31.823 0.066 0.000 1.014 65 V HN 0.571 8.689 8.190 0.050 0.102 0.425 66 I N 0.977 121.132 120.570 -0.692 0.000 2.722 66 I HA 0.737 4.698 4.170 -0.678 -0.198 0.295 66 I C -1.700 173.828 176.117 -0.980 0.000 1.161 66 I CA -1.320 59.546 61.300 -0.723 0.000 1.032 66 I CB 4.588 42.327 38.000 -0.434 0.000 1.244 66 I HN 0.611 8.502 8.210 -0.532 0.000 0.421 67 F N 3.015 122.931 119.950 -0.056 0.000 2.547 67 F HA 0.595 5.006 4.527 -0.193 0.000 0.316 67 F C -2.737 173.043 175.800 -0.033 0.000 1.121 67 F CA -2.849 55.035 58.000 -0.193 0.000 0.911 67 F CB 2.144 40.803 39.000 -0.568 0.000 1.179 67 F HN 0.697 8.858 8.300 -0.232 0.000 0.443 68 P HA -0.171 4.256 4.420 -0.220 -0.139 0.263 68 P C 0.367 177.639 177.300 -0.046 0.000 1.175 68 P CA -0.139 62.892 63.100 -0.115 0.000 0.761 68 P CB 0.245 31.714 31.700 -0.385 0.000 0.794 69 G N 1.552 110.139 108.800 -0.356 0.000 2.653 69 G HA2 0.152 3.666 3.960 -0.743 0.000 0.265 69 G HA3 0.152 3.905 3.960 -0.587 -0.146 0.265 69 G C -2.433 172.362 174.900 -0.176 0.000 1.237 69 G CA -1.840 42.986 45.100 -0.457 0.000 0.946 69 G HN -0.088 8.113 8.290 -0.520 -0.222 0.522 70 P HA -0.118 4.500 4.420 0.150 -0.108 0.271 70 P C -0.683 176.587 177.300 -0.050 0.000 1.218 70 P CA -0.050 63.096 63.100 0.077 0.000 0.780 70 P CB 0.266 32.083 31.700 0.195 0.000 0.901 71 D N -0.594 119.783 120.400 -0.038 0.000 2.737 71 D HA -0.409 4.203 4.640 -0.046 0.000 0.238 71 D C -1.500 174.746 176.300 -0.090 0.000 1.157 71 D CA 1.523 55.492 54.000 -0.051 0.000 0.694 71 D CB -0.635 40.152 40.800 -0.022 0.000 1.021 71 D HN 0.252 8.616 8.370 -0.010 0.000 0.420 72 Q N -2.105 117.600 119.800 -0.158 0.000 2.394 72 Q HA 0.215 4.499 4.340 -0.093 0.000 0.273 72 Q C -2.150 173.790 176.000 -0.100 0.000 1.089 72 Q CA -1.375 54.294 55.803 -0.223 0.000 0.812 72 Q CB 4.011 32.314 28.738 -0.724 0.000 1.353 72 Q HN 0.011 8.188 8.270 -0.155 0.000 0.438 73 L N 1.315 122.598 121.223 0.100 0.000 2.445 73 L HA 0.371 4.907 4.340 0.105 -0.133 0.252 73 L C -0.093 177.031 176.870 0.423 0.000 1.105 73 L CA -1.570 53.375 54.840 0.174 0.000 0.943 73 L CB -1.175 40.956 42.059 0.120 0.000 1.277 73 L HN 0.256 8.609 8.230 0.206 0.000 0.465 74 W N 4.181 125.503 121.300 0.037 0.000 2.137 74 W HA 0.124 4.801 4.660 0.028 0.000 0.344 74 W C -0.907 175.633 176.519 0.036 0.000 1.286 74 W CA -2.258 55.112 57.345 0.040 0.000 1.240 74 W CB 0.345 29.844 29.460 0.066 0.000 1.141 74 W HN 0.345 8.742 8.180 0.362 0.000 0.579 75 P HA -0.058 4.532 4.420 0.100 -0.109 0.272 75 P C -1.534 175.841 177.300 0.126 0.000 1.230 75 P CA -0.511 62.650 63.100 0.102 0.000 0.788 75 P CB 0.725 32.438 31.700 0.022 0.000 0.949 76 L N 1.296 122.578 121.223 0.098 0.000 2.513 76 L HA -0.164 4.251 4.340 0.124 0.000 0.272 76 L C 0.070 176.988 176.870 0.079 0.000 1.187 76 L CA 0.788 55.686 54.840 0.096 0.000 0.895 76 L CB 0.349 42.452 42.059 0.073 0.000 1.147 76 L HN 0.067 8.256 8.230 0.078 0.088 0.483 77 R N 5.881 126.437 120.500 0.093 0.000 2.674 77 R HA 0.247 4.616 4.340 0.048 0.000 0.266 77 R C -1.189 175.152 176.300 0.068 0.000 1.016 77 R CA -3.437 52.705 56.100 0.070 0.000 1.062 77 R CB 1.243 31.589 30.300 0.077 0.000 1.142 77 R HN -0.089 8.471 8.270 0.121 -0.217 0.517 78 K N 0.397 120.828 120.400 0.052 0.000 2.098 78 K HA 0.153 4.506 4.320 0.055 0.000 0.257 78 K C -0.622 176.011 176.600 0.055 0.000 0.999 78 K CA -1.204 55.113 56.287 0.050 0.000 0.924 78 K CB 1.336 33.858 32.500 0.036 0.000 1.028 78 K HN 0.398 9.069 8.250 0.043 -0.396 0.466 79 V N 3.098 123.046 119.914 0.057 0.000 2.785 79 V HA -0.253 3.907 4.120 0.067 0.000 0.300 79 V C 0.301 176.422 176.094 0.045 0.000 1.062 79 V CA 0.807 63.144 62.300 0.061 0.000 1.029 79 V CB 0.680 32.546 31.823 0.073 0.000 1.024 79 V HN 0.163 8.386 8.190 0.054 0.000 0.477 80 S N -0.840 114.882 115.700 0.038 0.000 3.261 80 S HA -0.459 4.023 4.470 0.020 0.000 0.287 80 S C -0.909 173.704 174.600 0.023 0.000 1.281 80 S CA 1.023 59.239 58.200 0.027 0.000 1.053 80 S CB -0.840 62.379 63.200 0.031 0.000 1.251 80 S HN 0.687 9.020 8.310 0.039 0.000 0.659 81 E N 0.619 120.835 120.200 0.026 0.000 2.392 81 E HA 0.041 4.402 4.350 0.019 0.000 0.259 81 E C -1.217 175.397 176.600 0.023 0.000 1.108 81 E CA 0.490 56.904 56.400 0.023 0.000 0.916 81 E CB 1.254 30.969 29.700 0.025 0.000 0.989 81 E HN -0.671 7.643 8.360 0.033 0.066 0.432 82 K N 0.672 121.085 120.400 0.022 0.000 2.207 82 K HA 0.469 4.973 4.320 0.041 -0.159 0.255 82 K C -0.684 175.937 176.600 0.034 0.000 0.941 82 K CA -1.133 55.173 56.287 0.031 0.000 0.825 82 K CB 1.961 34.476 32.500 0.024 0.000 1.119 82 K HN 0.155 8.415 8.250 0.017 0.000 0.430 83 I N 3.984 124.589 120.570 0.058 0.000 2.418 83 I HA 0.152 4.329 4.170 0.011 0.000 0.287 83 I C -0.598 175.564 176.117 0.076 0.000 1.008 83 I CA -2.422 58.903 61.300 0.041 0.000 1.104 83 I CB 1.958 39.975 38.000 0.027 0.000 1.264 83 I HN 0.898 9.163 8.210 0.092 0.000 0.438 84 G N 5.830 114.657 108.800 0.045 0.000 2.358 84 G HA2 0.200 4.224 3.960 0.107 0.000 0.273 84 G HA3 0.200 4.182 3.960 0.038 0.000 0.273 84 G C -1.163 173.766 174.900 0.048 0.000 1.215 84 G CA -0.224 44.914 45.100 0.063 0.000 0.910 84 G HN 0.285 8.582 8.290 0.013 0.000 0.467 85 L N 4.902 126.183 121.223 0.096 0.000 2.334 85 L HA 0.286 4.699 4.340 -0.029 -0.091 0.276 85 L C -1.326 175.586 176.870 0.069 0.000 1.014 85 L CA -1.190 53.664 54.840 0.023 0.000 0.815 85 L CB 3.356 45.345 42.059 -0.117 0.000 1.268 85 L HN 0.598 8.945 8.230 0.195 0.000 0.428 86 Q N 2.922 122.730 119.800 0.013 0.000 2.278 86 Q HA 0.165 4.544 4.340 0.066 0.000 0.257 86 Q C -1.765 174.265 176.000 0.050 0.000 0.928 86 Q CA -1.450 54.369 55.803 0.027 0.000 0.932 86 Q CB 0.982 29.706 28.738 -0.024 0.000 1.221 86 Q HN 0.247 8.902 8.270 -0.041 -0.410 0.434 87 L N 4.821 126.141 121.223 0.163 0.000 2.393 87 L HA 0.524 5.039 4.340 0.290 0.000 0.260 87 L C -1.179 175.844 176.870 0.255 0.000 1.002 87 L CA -2.800 52.224 54.840 0.307 0.000 0.818 87 L CB 1.888 44.234 42.059 0.478 0.000 1.369 87 L HN -0.169 8.158 8.230 0.161 0.000 0.412 88 P HA -0.100 4.403 4.420 0.138 0.000 0.222 88 P C -0.274 177.156 177.300 0.217 0.000 1.147 88 P CA 1.663 64.886 63.100 0.206 0.000 0.790 88 P CB 0.158 31.981 31.700 0.206 0.000 0.780 89 Y N -0.765 119.612 120.300 0.129 0.000 2.384 89 Y HA -0.335 4.255 4.550 0.066 0.000 0.289 89 Y C 0.451 176.397 175.900 0.076 0.000 1.152 89 Y CA 1.435 59.590 58.100 0.092 0.000 1.258 89 Y CB 0.722 39.245 38.460 0.106 0.000 0.979 89 Y HN -0.549 7.972 8.280 0.435 0.020 0.549 90 G N -2.519 106.340 108.800 0.098 0.000 2.453 90 G HA2 -0.177 3.790 3.960 0.011 0.000 0.665 90 G HA3 -0.177 3.728 3.960 -0.093 0.000 0.665 90 G C -2.249 172.719 174.900 0.113 0.000 1.411 90 G CA -0.893 44.218 45.100 0.017 0.000 0.889 90 G HN -0.699 7.539 8.290 0.212 0.180 0.651 91 T N 1.650 116.250 114.554 0.077 0.000 2.902 91 T HA -0.265 4.320 4.350 0.129 -0.157 0.301 91 T C -0.601 174.167 174.700 0.114 0.000 1.012 91 T CA 1.407 63.565 62.100 0.097 0.000 1.151 91 T CB 0.669 69.568 68.868 0.052 0.000 0.946 91 T HN -0.005 8.259 8.240 0.040 0.000 0.542 92 M N 7.761 127.472 119.600 0.186 0.000 2.378 92 M HA 0.415 4.958 4.480 0.104 0.000 0.289 92 M C -1.927 174.516 176.300 0.237 0.000 1.136 92 M CA -0.940 54.472 55.300 0.188 0.000 0.917 92 M CB 4.301 37.052 32.600 0.252 0.000 1.669 92 M HN 0.683 9.107 8.290 0.224 0.000 0.461 93 T N 3.109 117.739 114.554 0.126 0.000 2.832 93 T HA 0.304 4.964 4.350 0.195 -0.193 0.296 93 T C -0.554 174.214 174.700 0.114 0.000 0.968 93 T CA -0.225 61.957 62.100 0.137 0.000 1.107 93 T CB 0.151 69.052 68.868 0.054 0.000 0.916 93 T HN 0.067 8.342 8.240 0.058 0.000 0.517 94 F N 7.391 127.334 119.950 -0.012 0.000 2.420 94 F HA 0.092 4.680 4.527 -0.044 -0.087 0.342 94 F C -0.229 175.541 175.800 -0.050 0.000 1.113 94 F CA -1.043 56.934 58.000 -0.039 0.000 1.059 94 F CB 2.057 41.028 39.000 -0.048 0.000 1.128 94 F HN 0.837 9.374 8.300 0.395 0.000 0.475 95 T N 5.830 120.403 114.554 0.033 0.000 2.856 95 T HA 0.284 4.818 4.350 0.021 -0.171 0.292 95 T C 0.205 174.893 174.700 -0.021 0.000 0.980 95 T CA 0.336 62.435 62.100 -0.001 0.000 1.091 95 T CB 0.611 69.456 68.868 -0.038 0.000 0.936 95 T HN 0.968 9.176 8.240 -0.053 0.000 0.503 96 V N 7.584 127.499 119.914 0.001 0.000 2.421 96 V HA -0.051 4.238 4.120 -0.008 -0.174 0.271 96 V C -0.271 175.803 176.094 -0.033 0.000 1.031 96 V CA 0.766 63.067 62.300 0.002 0.000 1.032 96 V CB -0.557 31.298 31.823 0.054 0.000 1.009 96 V HN 0.919 9.012 8.190 0.019 0.108 0.477 97 G N 6.402 115.107 108.800 -0.159 0.000 2.451 97 G HA2 0.141 4.100 3.960 -0.001 0.000 0.303 97 G HA3 0.141 3.869 3.960 -0.388 0.000 0.303 97 G C -2.964 172.050 174.900 0.189 0.000 1.166 97 G CA -1.672 43.365 45.100 -0.106 0.000 0.884 97 G HN 0.517 8.536 8.290 -0.270 0.108 0.514 98 E N 1.122 121.491 120.200 0.281 0.000 2.241 98 E HA 0.516 5.305 4.350 0.391 -0.205 0.263 98 E C -1.745 175.016 176.600 0.269 0.000 0.882 98 E CA -1.129 55.452 56.400 0.302 0.000 0.769 98 E CB 2.455 32.265 29.700 0.184 0.000 1.185 98 E HN 0.111 8.609 8.360 0.230 0.000 0.415 99 L N 6.657 128.015 121.223 0.225 0.000 2.434 99 L HA 0.433 4.817 4.340 0.073 0.000 0.260 99 L C -2.298 174.571 176.870 -0.002 0.000 0.983 99 L CA -0.902 53.987 54.840 0.081 0.000 0.820 99 L CB 4.767 46.852 42.059 0.042 0.000 1.361 99 L HN 0.414 8.781 8.230 0.229 0.000 0.410 100 D N 4.168 124.550 120.400 -0.029 0.000 2.493 100 D HA -0.066 4.568 4.640 -0.010 0.000 0.240 100 D C 0.755 177.020 176.300 -0.057 0.000 1.142 100 D CA 1.378 55.358 54.000 -0.033 0.000 0.872 100 D CB 0.421 41.197 40.800 -0.040 0.000 1.173 100 D HN 0.317 8.665 8.370 -0.035 0.000 0.467 101 G N 4.571 113.349 108.800 -0.036 0.000 2.189 101 G HA2 -0.236 3.707 3.960 -0.029 0.000 0.267 101 G HA3 -0.236 3.689 3.960 -0.058 0.000 0.267 101 G C -0.507 174.364 174.900 -0.048 0.000 0.975 101 G CA 0.946 46.020 45.100 -0.043 0.000 0.644 101 G HN 0.350 8.629 8.290 -0.018 0.000 0.537 102 V N -1.558 118.323 119.914 -0.054 0.000 3.473 102 V HA 0.132 4.211 4.120 -0.069 0.000 0.253 102 V C 0.143 176.307 176.094 0.117 0.000 1.340 102 V CA 0.192 62.439 62.300 -0.088 0.000 1.103 102 V CB 1.423 33.021 31.823 -0.376 0.000 0.881 102 V HN -0.235 7.834 8.190 -0.049 0.091 0.451 103 S N -0.658 115.119 115.700 0.128 0.000 3.368 103 S HA -0.442 4.121 4.470 0.155 0.000 0.632 103 S C -0.712 174.083 174.600 0.325 0.000 2.690 103 S CA 0.906 59.233 58.200 0.212 0.000 3.124 103 S CB -1.008 62.322 63.200 0.216 0.000 0.317 103 S HN 0.083 8.428 8.310 0.059 0.000 1.617 104 Q N 2.245 122.269 119.800 0.373 0.000 2.314 104 Q HA 0.485 5.301 4.340 0.432 -0.217 0.258 104 Q C -0.090 176.239 176.000 0.548 0.000 0.954 104 Q CA 0.489 56.543 55.803 0.419 0.000 0.890 104 Q CB 1.255 30.175 28.738 0.303 0.000 1.210 104 Q HN 0.233 8.704 8.270 0.336 0.000 0.410 105 Y N -1.727 118.689 120.300 0.193 0.000 2.670 105 Y HA 0.308 4.912 4.550 0.090 0.000 0.334 105 Y C -3.290 172.642 175.900 0.054 0.000 1.185 105 Y CA -2.582 55.577 58.100 0.098 0.000 1.053 105 Y CB 1.681 40.211 38.460 0.117 0.000 1.298 105 Y HN 0.607 9.175 8.280 0.481 0.000 0.459 106 L N 1.165 122.317 121.223 -0.119 0.000 2.325 106 L HA 0.622 5.107 4.340 -0.070 -0.187 0.281 106 L C -0.701 176.150 176.870 -0.031 0.000 1.004 106 L CA -0.597 54.200 54.840 -0.072 0.000 0.823 106 L CB 2.501 44.563 42.059 0.006 0.000 1.236 106 L HN 0.531 8.671 8.230 -0.151 0.000 0.415 107 S N 3.822 119.497 115.700 -0.041 0.000 2.588 107 S HA 0.795 5.449 4.470 0.083 -0.134 0.275 107 S C -2.143 172.325 174.600 -0.220 0.000 1.130 107 S CA -0.835 57.313 58.200 -0.086 0.000 0.855 107 S CB 3.516 66.538 63.200 -0.297 0.000 1.116 107 S HN 1.043 9.288 8.310 -0.108 0.000 0.472 108 C N -0.998 118.078 119.300 -0.374 0.000 2.880 108 C HA 0.441 4.733 4.460 -0.280 0.000 0.320 108 C C -1.396 173.420 174.990 -0.289 0.000 1.176 108 C CA -2.054 56.720 59.018 -0.407 0.000 1.390 108 C CB 3.205 30.527 27.740 -0.695 0.000 1.846 108 C HN 0.662 8.717 8.230 -0.292 0.000 0.478 109 S N 4.404 119.980 115.700 -0.206 0.000 2.549 109 S HA -0.036 4.309 4.470 -0.209 0.000 0.283 109 S C -0.236 174.268 174.600 -0.161 0.000 1.320 109 S CA 1.229 59.323 58.200 -0.178 0.000 1.058 109 S CB 0.221 63.347 63.200 -0.123 0.000 0.882 109 S HN 0.397 8.603 8.310 -0.173 0.000 0.498 110 L N 5.500 126.631 121.223 -0.153 0.000 2.433 110 L HA 0.153 4.440 4.340 -0.089 0.000 0.200 110 L C 0.296 177.118 176.870 -0.081 0.000 1.059 110 L CA 0.863 55.636 54.840 -0.111 0.000 0.835 110 L CB 1.025 43.010 42.059 -0.123 0.000 1.076 110 L HN 0.829 8.852 8.230 -0.179 0.100 0.481 111 M N -5.681 113.858 119.600 -0.102 0.000 2.949 111 M HA 0.308 4.754 4.480 -0.057 0.000 0.270 111 M C -2.370 173.871 176.300 -0.098 0.000 1.221 111 M CA -0.428 54.826 55.300 -0.078 0.000 0.818 111 M CB 3.281 35.844 32.600 -0.062 0.000 1.635 111 M HN -0.418 7.789 8.290 -0.139 0.000 0.492 112 S N 0.718 116.379 115.700 -0.064 0.000 2.498 112 S HA 0.477 4.894 4.470 -0.088 0.000 0.324 112 S C -1.290 173.280 174.600 -0.050 0.000 1.071 112 S CA -2.741 55.427 58.200 -0.053 0.000 1.113 112 S CB 0.509 63.708 63.200 -0.001 0.000 0.976 112 S HN 0.201 8.483 8.310 -0.046 0.000 0.462 113 P HA 0.105 4.492 4.420 -0.055 0.000 0.218 113 P C -1.946 175.327 177.300 -0.044 0.000 1.793 113 P CA -0.210 62.858 63.100 -0.054 0.000 0.941 113 P CB -1.444 30.221 31.700 -0.059 0.000 1.919 114 L N -0.587 120.602 121.223 -0.056 0.000 2.737 114 L HA 0.146 4.455 4.340 -0.052 0.000 0.236 114 L C -0.288 176.468 176.870 -0.189 0.000 1.219 114 L CA -0.375 54.417 54.840 -0.081 0.000 1.021 114 L CB -0.520 41.507 42.059 -0.053 0.000 1.291 114 L HN -0.469 7.664 8.230 -0.054 0.064 0.470 115 S N -0.560 115.047 115.700 -0.154 0.000 2.576 115 S HA 0.061 4.373 4.470 -0.263 0.000 0.276 115 S C 1.279 175.767 174.600 -0.187 0.000 1.339 115 S CA -0.130 57.959 58.200 -0.186 0.000 1.039 115 S CB 0.696 63.849 63.200 -0.078 0.000 0.902 115 S HN -0.546 7.602 8.310 -0.094 0.106 0.516 116 H N 3.818 122.895 119.070 0.011 0.000 2.529 116 H HA -0.023 4.542 4.556 0.015 0.000 0.277 116 H C 0.775 176.108 175.328 0.009 0.000 0.999 116 H CA 1.473 57.528 56.048 0.012 0.000 1.256 116 H CB -0.030 29.738 29.762 0.010 0.000 1.402 116 H HN 0.537 8.684 8.280 -0.221 0.000 0.566 117 S N -1.675 114.080 115.700 0.093 0.000 2.607 117 S HA -0.149 4.355 4.470 0.057 0.000 0.224 117 S C -0.017 174.599 174.600 0.027 0.000 0.969 117 S CA -0.212 58.019 58.200 0.051 0.000 0.927 117 S CB -0.174 63.046 63.200 0.033 0.000 0.772 117 S HN -0.313 8.010 8.310 0.067 0.026 0.533 118 M N 2.137 121.750 119.600 0.021 0.000 2.249 118 M HA -0.125 4.353 4.480 -0.003 0.000 0.340 118 M C -1.260 175.050 176.300 0.017 0.000 1.166 118 M CA 0.941 56.246 55.300 0.009 0.000 1.115 118 M CB 0.275 32.876 32.600 0.002 0.000 1.606 118 M HN -0.761 7.352 8.290 0.024 0.192 0.448 119 S N 2.857 118.561 115.700 0.006 0.000 2.615 119 S HA 0.293 4.773 4.470 0.016 0.000 0.269 119 S C 0.221 174.816 174.600 -0.008 0.000 1.161 119 S CA -1.458 56.745 58.200 0.005 0.000 0.817 119 S CB 1.779 64.980 63.200 0.001 0.000 1.131 119 S HN -0.233 8.075 8.310 -0.003 0.000 0.467 120 I N 1.173 121.737 120.570 -0.010 0.000 2.335 120 I HA -0.267 3.893 4.170 -0.018 0.000 0.251 120 I C 1.299 177.373 176.117 -0.071 0.000 1.129 120 I CA 2.766 64.048 61.300 -0.030 0.000 1.402 120 I CB -0.141 37.845 38.000 -0.024 0.000 1.069 120 I HN 0.521 8.730 8.210 -0.002 0.000 0.424 121 E N 0.251 120.415 120.200 -0.061 0.000 2.047 121 E HA -0.411 3.875 4.350 -0.106 0.000 0.191 121 E C 2.083 178.639 176.600 -0.072 0.000 0.987 121 E CA 3.607 59.961 56.400 -0.076 0.000 0.799 121 E CB -0.458 29.210 29.700 -0.052 0.000 0.752 121 E HN -0.455 7.865 8.360 -0.041 0.017 0.449 122 E N -1.311 118.860 120.200 -0.048 0.000 2.153 122 E HA -0.284 4.040 4.350 -0.044 0.000 0.194 122 E C 2.664 179.238 176.600 -0.045 0.000 0.988 122 E CA 2.293 58.669 56.400 -0.041 0.000 0.811 122 E CB -1.070 28.614 29.700 -0.027 0.000 0.746 122 E HN 0.019 8.357 8.360 -0.037 0.000 0.466 123 G N 0.072 108.846 108.800 -0.044 0.000 2.511 123 G HA2 -0.365 3.585 3.960 -0.017 0.000 0.216 123 G HA3 -0.365 3.582 3.960 -0.022 0.000 0.216 123 G C 1.563 176.435 174.900 -0.047 0.000 1.218 123 G CA 1.910 46.991 45.100 -0.031 0.000 0.788 123 G HN 0.353 8.532 8.290 -0.041 0.086 0.560 124 Q N 2.282 121.986 119.800 -0.160 0.000 2.079 124 Q HA -0.285 3.876 4.340 -0.298 0.000 0.200 124 Q C 3.158 179.085 176.000 -0.122 0.000 0.974 124 Q CA 2.779 58.406 55.803 -0.294 0.000 0.840 124 Q CB 0.066 28.480 28.738 -0.541 0.000 0.898 124 Q HN -0.066 8.098 8.270 -0.176 0.000 0.430 125 R N -0.808 119.631 120.500 -0.101 0.000 2.091 125 R HA -0.318 3.980 4.340 -0.069 0.000 0.238 125 R C 2.452 178.721 176.300 -0.053 0.000 1.136 125 R CA 3.915 59.974 56.100 -0.069 0.000 0.959 125 R CB -0.119 30.144 30.300 -0.061 0.000 0.856 125 R HN 0.360 8.457 8.270 -0.111 0.106 0.437 126 L N -1.157 120.040 121.223 -0.044 0.000 2.341 126 L HA -0.058 4.251 4.340 -0.053 0.000 0.214 126 L C 0.891 177.742 176.870 -0.032 0.000 1.115 126 L CA 2.161 56.976 54.840 -0.043 0.000 0.820 126 L CB -0.180 41.854 42.059 -0.042 0.000 0.944 126 L HN 0.164 8.262 8.230 -0.046 0.105 0.452 127 T N 1.814 116.379 114.554 0.018 0.000 2.777 127 T HA -0.411 3.955 4.350 0.026 0.000 0.266 127 T C 1.596 176.294 174.700 -0.004 0.000 1.040 127 T CA 5.415 67.553 62.100 0.063 0.000 1.141 127 T CB -0.496 68.513 68.868 0.236 0.000 0.868 127 T HN -0.105 8.048 8.240 0.029 0.104 0.444 128 D N 1.787 122.174 120.400 -0.022 0.000 2.123 128 D HA -0.280 4.245 4.640 -0.191 0.000 0.200 128 D C 1.578 177.768 176.300 -0.183 0.000 0.976 128 D CA 3.532 57.460 54.000 -0.120 0.000 0.831 128 D CB 0.076 40.834 40.800 -0.070 0.000 0.974 128 D HN -0.365 8.013 8.370 0.014 0.000 0.469 129 D N -0.570 119.755 120.400 -0.125 0.000 2.178 129 D HA -0.159 4.402 4.640 -0.133 0.000 0.202 129 D C 2.074 178.283 176.300 -0.152 0.000 0.974 129 D CA 3.318 57.243 54.000 -0.125 0.000 0.841 129 D CB 0.044 40.795 40.800 -0.083 0.000 0.953 129 D HN 0.202 8.407 8.370 -0.088 0.112 0.478 130 C N -0.420 118.792 119.300 -0.146 0.000 2.446 130 C HA -0.324 4.039 4.460 -0.161 0.000 0.277 130 C C 1.421 176.274 174.990 -0.228 0.000 1.275 130 C CA 4.966 63.888 59.018 -0.159 0.000 1.727 130 C CB -0.508 27.169 27.740 -0.106 0.000 2.010 130 C HN -0.099 7.852 8.230 -0.115 0.211 0.486 131 A N 0.925 123.539 122.820 -0.342 0.000 1.865 131 A HA -0.320 3.714 4.320 -0.476 0.000 0.217 131 A C 1.469 178.718 177.584 -0.558 0.000 1.191 131 A CA 3.246 54.835 52.037 -0.747 0.000 0.623 131 A CB -0.826 17.168 19.000 -1.678 0.000 0.826 131 A HN 0.269 8.240 8.150 -0.298 0.000 0.444 132 R N -0.683 119.565 120.500 -0.420 0.000 2.094 132 R HA -0.320 3.854 4.340 -0.277 0.000 0.239 132 R C 2.151 178.327 176.300 -0.206 0.000 1.137 132 R CA 2.368 58.305 56.100 -0.270 0.000 0.943 132 R CB -0.717 29.470 30.300 -0.189 0.000 0.850 132 R HN 0.058 8.086 8.270 -0.404 0.000 0.433 133 M N -0.735 118.747 119.600 -0.197 0.000 2.110 133 M HA -0.393 4.046 4.480 -0.069 0.000 0.257 133 M C 1.735 177.866 176.300 -0.281 0.000 1.071 133 M CA 4.203 59.397 55.300 -0.176 0.000 1.096 133 M CB 0.227 32.709 32.600 -0.197 0.000 1.300 133 M HN 0.022 8.083 8.290 -0.197 0.110 0.411 134 I N -4.548 115.772 120.570 -0.418 0.000 2.617 134 I HA -0.240 3.447 4.170 -0.806 0.000 0.256 134 I C 1.650 177.655 176.117 -0.187 0.000 1.167 134 I CA 2.633 63.660 61.300 -0.455 0.000 1.469 134 I CB -0.305 37.477 38.000 -0.363 0.000 1.098 134 I HN -0.302 7.689 8.210 -0.365 0.000 0.436 135 L N -0.722 120.325 121.223 -0.293 0.000 2.156 135 L HA -0.257 3.523 4.340 -0.933 0.000 0.208 135 L C 0.484 177.319 176.870 -0.058 0.000 1.095 135 L CA 1.990 56.569 54.840 -0.436 0.000 0.770 135 L CB 0.359 42.151 42.059 -0.445 0.000 0.914 135 L HN -0.024 8.029 8.230 -0.295 0.000 0.439 136 S N -4.702 110.987 115.700 -0.018 0.000 3.521 136 S HA -0.328 4.204 4.470 0.037 -0.039 0.328 136 S C -0.779 173.847 174.600 0.044 0.000 1.165 136 S CA 1.472 59.706 58.200 0.057 0.000 0.941 136 S CB -1.765 61.522 63.200 0.145 0.000 0.951 136 S HN -0.012 8.130 8.310 -0.089 0.114 0.539 137 L N -1.412 119.809 121.223 -0.003 0.000 2.424 137 L HA 0.466 4.823 4.340 0.027 0.000 0.258 137 L C -2.594 174.255 176.870 -0.036 0.000 0.995 137 L CA -2.744 52.102 54.840 0.010 0.000 0.821 137 L CB 2.671 44.765 42.059 0.059 0.000 1.383 137 L HN -0.998 7.155 8.230 -0.063 0.039 0.410 138 P HA -0.049 4.339 4.420 -0.054 0.000 0.268 138 P C -1.686 175.588 177.300 -0.043 0.000 1.208 138 P CA -0.012 63.068 63.100 -0.035 0.000 0.777 138 P CB 0.330 32.023 31.700 -0.012 0.000 0.875 139 V N 0.464 120.338 119.914 -0.068 0.000 3.120 139 V HA 0.226 4.336 4.120 -0.017 0.000 0.303 139 V C -1.235 174.829 176.094 -0.050 0.000 1.238 139 V CA -2.108 60.151 62.300 -0.069 0.000 1.008 139 V CB 2.087 33.800 31.823 -0.183 0.000 1.064 139 V HN -0.078 8.068 8.190 -0.073 0.000 0.434 140 T N 4.898 119.447 114.554 -0.008 0.000 2.793 140 T HA -0.121 4.230 4.350 0.002 0.000 0.289 140 T C -0.296 174.398 174.700 -0.011 0.000 0.956 140 T CA 1.515 63.618 62.100 0.005 0.000 1.177 140 T CB -0.154 68.736 68.868 0.037 0.000 0.897 140 T HN 0.210 8.464 8.240 0.023 0.000 0.533 141 N N 6.741 125.431 118.700 -0.017 0.000 2.475 141 N HA 0.029 4.941 4.740 -0.031 -0.191 0.267 141 N C -0.606 174.910 175.510 0.011 0.000 1.169 141 N CA -1.344 51.695 53.050 -0.017 0.000 0.947 141 N CB 1.228 39.699 38.487 -0.026 0.000 1.061 141 N HN 0.133 8.504 8.380 -0.015 0.000 0.466 142 P HA 0.096 4.550 4.420 0.056 0.000 0.218 142 P C -1.795 175.530 177.300 0.041 0.000 1.793 142 P CA -0.358 62.780 63.100 0.062 0.000 0.941 142 P CB -1.591 30.186 31.700 0.128 0.000 1.919 143 D N -0.388 120.024 120.400 0.020 0.000 2.940 143 D HA 0.071 4.723 4.640 0.020 0.000 0.366 143 D C -0.040 176.269 176.300 0.016 0.000 1.446 143 D CA -0.085 53.923 54.000 0.012 0.000 0.780 143 D CB 0.494 41.289 40.800 -0.007 0.000 1.206 143 D HN -0.163 8.138 8.370 0.017 0.080 0.454 144 V N -2.559 117.367 119.914 0.022 0.000 3.385 144 V HA 0.291 4.420 4.120 0.015 0.000 0.301 144 V C -1.370 174.741 176.094 0.029 0.000 1.082 144 V CA -2.395 59.917 62.300 0.019 0.000 1.085 144 V CB 0.033 31.865 31.823 0.016 0.000 1.152 144 V HN -0.614 7.592 8.190 0.026 0.000 0.465 145 P HA -0.079 4.376 4.420 0.058 0.000 0.269 145 P C -1.409 175.931 177.300 0.066 0.000 1.205 145 P CA 0.139 63.267 63.100 0.048 0.000 0.780 145 P CB 0.563 32.283 31.700 0.034 0.000 0.858 146 H N 0.772 119.845 119.070 0.005 0.000 3.046 146 H HA -0.205 4.355 4.556 0.007 0.000 0.303 146 H C 0.977 176.308 175.328 0.005 0.000 1.002 146 H CA 0.698 56.749 56.048 0.005 0.000 1.460 146 H CB 0.803 30.567 29.762 0.004 0.000 1.493 146 H HN 0.292 8.683 8.280 0.186 0.000 0.559 147 A N 8.336 130.900 122.820 -0.427 0.000 2.195 147 A HA 0.134 4.352 4.320 -0.171 0.000 0.210 147 A C -0.048 177.312 177.584 -0.374 0.000 1.165 147 A CA -0.135 51.728 52.037 -0.290 0.000 0.806 147 A CB 0.442 19.344 19.000 -0.163 0.000 0.847 147 A HN 0.562 8.479 8.150 -0.389 0.000 0.482 148 G N -0.293 108.058 108.800 -0.749 0.000 2.491 148 G HA2 -0.092 3.744 3.960 -0.206 0.000 0.242 148 G HA3 -0.092 3.658 3.960 -0.349 0.000 0.242 148 G C -1.353 173.473 174.900 -0.123 0.000 1.266 148 G CA -0.244 44.629 45.100 -0.379 0.000 0.844 148 G HN -0.158 7.216 8.290 -1.527 0.000 0.571 149 R N -0.069 120.416 120.500 -0.024 0.000 2.799 149 R HA 0.273 4.647 4.340 0.056 0.000 0.270 149 R C 0.014 176.328 176.300 0.023 0.000 1.010 149 R CA -1.209 54.901 56.100 0.016 0.000 0.916 149 R CB 2.959 33.251 30.300 -0.015 0.000 1.228 149 R HN 0.094 8.347 8.270 -0.029 0.000 0.469 150 R N 0.632 121.147 120.500 0.025 0.000 2.643 150 R HA -0.006 4.362 4.340 0.046 0.000 0.270 150 R C -0.506 175.781 176.300 -0.021 0.000 1.061 150 R CA 0.036 56.150 56.100 0.022 0.000 1.107 150 R CB 0.587 30.902 30.300 0.024 0.000 0.999 150 R HN 0.190 8.474 8.270 0.024 0.000 0.460 151 A N 4.029 126.843 122.820 -0.011 0.000 2.327 151 A HA 0.264 4.471 4.320 -0.189 0.000 0.283 151 A C -1.293 176.068 177.584 -0.371 0.000 1.127 151 A CA -0.141 51.804 52.037 -0.154 0.000 0.810 151 A CB 0.404 19.411 19.000 0.011 0.000 1.066 151 A HN 0.356 8.545 8.150 0.064 0.000 0.492 152 L N 0.265 121.097 121.223 -0.652 0.000 2.720 152 L HA 0.294 4.132 4.340 -0.837 0.000 0.261 152 L C -0.711 175.762 176.870 -0.662 0.000 1.046 152 L CA -0.445 54.005 54.840 -0.650 0.000 0.886 152 L CB 0.970 42.889 42.059 -0.233 0.000 1.493 152 L HN 0.030 7.908 8.230 -0.588 0.000 0.407 153 L N -0.565 120.421 121.223 -0.396 0.000 3.713 153 L HA -0.296 4.000 4.340 -0.073 0.000 0.499 153 L C -1.234 175.509 176.870 -0.212 0.000 1.281 153 L CA 0.125 54.845 54.840 -0.198 0.000 0.796 153 L CB -0.705 41.278 42.059 -0.126 0.000 1.535 153 L HN 0.024 8.099 8.230 -0.258 0.000 0.851 154 F N 0.870 120.821 119.950 0.001 0.000 2.506 154 F HA -0.049 4.478 4.527 0.000 0.000 0.351 154 F C 1.140 176.940 175.800 0.000 0.000 1.136 154 F CA 0.399 58.400 58.000 0.000 0.000 1.298 154 F CB 0.481 39.481 39.000 0.000 0.000 1.145 154 F HN -0.421 7.892 8.300 0.022 0.000 0.593 155 G N 1.460 110.369 108.800 0.183 0.000 2.320 155 G HA2 0.338 4.357 3.960 0.098 0.000 0.296 155 G HA3 0.338 4.341 3.960 0.070 0.000 0.296 155 G C -2.315 172.630 174.900 0.075 0.000 1.306 155 G CA -0.830 44.331 45.100 0.101 0.000 0.836 155 G HN 0.426 8.842 8.290 0.210 0.000 0.517 156 R N -0.603 119.926 120.500 0.048 0.000 2.668 156 R HA 0.229 4.591 4.340 0.036 0.000 0.272 156 R C -1.613 174.701 176.300 0.025 0.000 1.019 156 R CA -0.751 55.370 56.100 0.035 0.000 0.894 156 R CB 2.972 33.291 30.300 0.032 0.000 1.228 156 R HN 0.027 8.322 8.270 0.042 0.000 0.460 157 R N 2.352 122.863 120.500 0.019 0.000 2.449 157 R HA 0.020 4.368 4.340 0.014 0.000 0.296 157 R C -1.310 174.997 176.300 0.013 0.000 1.047 157 R CA 0.389 56.498 56.100 0.014 0.000 1.018 157 R CB 0.056 30.363 30.300 0.012 0.000 0.962 157 R HN 0.380 8.661 8.270 0.020 0.000 0.428 158 S N 3.933 119.640 115.700 0.012 0.000 2.569 158 S HA 0.419 5.051 4.470 0.009 -0.157 0.280 158 S C -0.864 173.741 174.600 0.008 0.000 1.111 158 S CA -1.014 57.192 58.200 0.010 0.000 0.887 158 S CB 3.031 66.237 63.200 0.011 0.000 1.095 158 S HN 0.127 8.444 8.310 0.012 0.000 0.476 159 G N 4.478 113.282 108.800 0.007 0.000 1.649 159 G HA2 -0.181 3.782 3.960 0.006 0.000 0.099 159 G HA3 -0.181 3.783 3.960 0.006 0.000 0.099 159 G C -0.593 174.310 174.900 0.005 0.000 1.449 159 G CA 0.321 45.424 45.100 0.006 0.000 1.238 159 G HN 0.364 8.658 8.290 0.007 0.000 0.398 160 E N 2.516 122.719 120.200 0.005 0.000 2.106 160 E HA -0.211 4.141 4.350 0.004 0.000 0.192 160 E C -0.258 176.345 176.600 0.005 0.000 0.984 160 E CA 0.369 56.772 56.400 0.005 0.000 0.806 160 E CB 0.247 29.950 29.700 0.005 0.000 0.750 160 E HN 0.236 8.599 8.360 0.005 0.000 0.458 161 N N -0.769 117.934 118.700 0.006 0.000 2.442 161 N HA -0.041 4.702 4.740 0.006 0.000 0.265 161 N C -1.028 174.486 175.510 0.006 0.000 1.138 161 N CA -0.441 52.613 53.050 0.006 0.000 0.956 161 N CB 0.231 38.722 38.487 0.008 0.000 1.067 161 N HN -0.355 8.016 8.380 0.006 0.013 0.474 162 A N 0.000 122.823 122.820 0.005 0.000 2.254 162 A HA 0.000 4.323 4.320 0.004 0.000 0.244 162 A CA 0.000 52.040 52.037 0.004 0.000 0.836 162 A CB 0.000 19.002 19.000 0.003 0.000 0.831 162 A HN 0.000 8.153 8.150 0.005 0.000 0.486